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CAS 319-86-8 δ-HCH solution, 100mg/L in 2,2,4-Trimethylpentane molecular structure lightbox
CAS RN: 319-86-8

δ-HCH solution, 100mg/L in 2,2,4-Trimethylpentane

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  • Product code: LINH811389
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319-86-8 / 1,2,3,4,5,6-hexachlorocyclohexane

Standard CAS: 319-86-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
319-86-8
Multi CAS
No
Molecular Formula
C6H6CL6
Molecular Weight
290.800000
Exact Mass
289.857116
InChI
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
InChIKey
JLYXXMFPNIAWKQ-UHFFFAOYSA-N

Physical Properties

Melting Point
Varies with isomeric composition MP: 113 °C The different isomers differ widely in their melting points.
Density
1.675
Physical Description
Hexachlorocyclohexane (all isomers) appears as white to yellow powder or flakes. Musty odor. The gamma isomer is known as lindane, a systemic insecticide. Toxic by ingestion or inhalation.
Appearance
White or yellowish powder or flakes White crystalline powder White-colored powder Colorless, sand-like powder Grayish or brownish amorphous solid /crude product/
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Molar refractivity
57.85
TPSA
0.0000

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3.8
Consensus LogP
3.55
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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